[3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate

C22H36O4 — CID 76726098

IUPAC[3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate
SMILESC=C1CCC2C(CO)C(C3(C)CCC(OC(C)=O)CC3CO)CCC12C
InChIInChI=1S/C22H36O4/c1-14-5-6-19-18(13-24)20(8-10-21(14,19)3)22(4)9-7-17(26-15(2)25)11-16(22)12-23/h16-20,23-24H,1,5-13H2,2-4H3
InChIKeyRFUGIVNUIUFZNW-UHFFFAOYSA-N
MW364.53 g/mol
LogP3.71
Rot. Bonds4

About [3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate

[3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate (PubChem CID 76726098) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate
PubChem CID76726098
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate
SMILESC=C1CCC2C(CO)C(C3(C)CCC(OC(C)=O)CC3CO)CCC12C
InChIInChI=1S/C22H36O4/c1-14-5-6-19-18(13-24)20(8-10-21(14,19)3)22(4)9-7-17(26-15(2)25)11-16(22)12-23/h16-20,23-24H,1,5-13H2,2-4H3
InChIKeyRFUGIVNUIUFZNW-UHFFFAOYSA-N
XLogP3.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-acetyloxy-2-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
CID 76726212
(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11427263
[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate
CID 123934059
[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate
CID 123708988
[4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate
CID 118691081
[(3S,6R,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 160621845
[(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate
CID 147607440
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[(cyclopropylmethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 90423729
2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide
CID 90423369
[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(2,3-dihydroindol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-acetyloxy-2-methylcyclohexyl]methyl acetate
CID 90423686
azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate
CID 11177418
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylazanium
CID 140760677

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate?
The IUPAC name of [3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate (CID 76726098) is [3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate.
What is the SMILES notation for [3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate?
The canonical SMILES for [3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate is C=C1CCC2C(CO)C(C3(C)CCC(OC(C)=O)CC3CO)CCC12C.
What is the InChIKey of [3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate?
The InChIKey is RFUGIVNUIUFZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-14-5-6-19-18(13-24)20(8-10-21(14,19)3)22(4)9-7-17(26-15(2)25)11-16(22)12-23/h16-20,23-24H,1,5-13H2,2-4H3.
What are the key properties of [3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate?
[3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate has a molecular weight of 364.53 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate is sourced from PubChem (CID 76726098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).